CAS RN: 1192657-83-2
Glycocholic acid hydrate synthetic
Product Availability
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9 package records4 with current stock2 grade groups
- Product code: starshine_CAS1192657-83-2
- Purity/Analytical Methods: >99.0%
1192657-83-2 / 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid;hydrate
Glycocholic acid hydrate | DTXSID10647723 | RefChem:1086077
Basic Information
CAS
1192657-83-2
Multi CAS
Yes
Molecular Formula
C26H45NO7
Molecular Weight
483.600000
Exact Mass
483.319603
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O
InChI
InChI=1S/C26H43NO6.H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);1H2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1
InChIKey
WDKPRHOCWKLQPK-ZUHYDKSRSA-N
Synonyms
Glycocholic acid hydrate
DTXSID10647723
RefChem:1086077
DTXCID60598473
Glycocholic acid hydrate synthetic
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
5
Molar refractivity
126.66
TPSA
158.59
LogP / Solubility
WLOGP
1.74
MLOGP
1.57
XLogP3
1.74
Consensus LogP
1.68
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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